(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol
PubChem CID: 124302102
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C14H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILRCGYURZSFMEG-HPCHECBXSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.877 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.68 |
| Compound Name | (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9218319714285713 |
| Inchi | InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m0/s1 |
| Smiles | C1=CC(=CC=C1CCO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Dodecandra (Plant) Rel Props:Source_db:cmaup_ingredients